2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate

C17H29ClO10 — CID 89419676

IUPAC2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate
SMILESCC(=O)OCCOC(OCCOCCOCCCl)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H29ClO10/c1-13(19)24-10-11-26-17(16(28-15(3)21)12-27-14(2)20)25-9-8-23-7-6-22-5-4-18/h16-17H,4-12H2,1-3H3/t16-,17?/m0/s1
InChIKeyCLCKJRLHNPDSAM-BHWOMJMDSA-N
MW428.86 g/mol
LogP0.68
Rot. Bonds17

About 2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate

2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate (PubChem CID 89419676) has the molecular formula C17H29ClO10 and a molecular weight of 428.86 g/mol. Its IUPAC name is 2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate
PubChem CID89419676
Molecular FormulaC17H29ClO10
Molecular Weight428.86 g/mol
Exact Mass428.14
IUPAC Name2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate
SMILESCC(=O)OCCOC(OCCOCCOCCCl)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H29ClO10/c1-13(19)24-10-11-26-17(16(28-15(3)21)12-27-14(2)20)25-9-8-23-7-6-22-5-4-18/h16-17H,4-12H2,1-3H3/t16-,17?/m0/s1
InChIKeyCLCKJRLHNPDSAM-BHWOMJMDSA-N
XLogP0.68
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-acetyloxyethoxy)-3-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]propoxy]ethyl acetate
CID 59854102
2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate
CID 159300101
2-(2-chloroethoxy)ethyl methyl carbonate
CID 103970602
2-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428226
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
2-[2-(2-acetyloxyethoxy)-3-aminopropoxy]ethyl acetate
CID 176791214
2-[2-(2-acetyloxyethoxy)-3-hydroxypropoxy]ethyl acetate
CID 176616060
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
CID 539466
2-(2-methylpropoxy)ethyl acetate
CID 520944
2-(1-chloroethoxy)ethyl acetate
CID 10888290

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate?
The IUPAC name of 2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate (CID 89419676) is 2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate.
What is the SMILES notation for 2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate?
The canonical SMILES for 2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate is CC(=O)OCCOC(OCCOCCOCCCl)[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of 2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate?
The InChIKey is CLCKJRLHNPDSAM-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H29ClO10/c1-13(19)24-10-11-26-17(16(28-15(3)21)12-27-14(2)20)25-9-8-23-7-6-22-5-4-18/h16-17H,4-12H2,1-3H3/t16-,17?/m0/s1.
What are the key properties of 2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate?
2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate has a molecular weight of 428.86 g/mol, XLogP of 0.68, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate is sourced from PubChem (CID 89419676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).